Found 14 hits Enzyme Inhibition Constant Data Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kJ/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Heat shock protein HSP 90-beta
(196/213 = 92%)† (Homo sapiens (Human)) | BDBM50180302
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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| MMDB PDB Article PubMed
| n/a | n/a | 42 | n/a | n/a | n/a | n/a | n/a | n/a |
Sloan-Kettering
Curated by ChEMBL
| Assay Description Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay |
J Med Chem 58: 3922-43 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-alpha/90-beta
(196/213 = 92%)† (Homo sapiens (Human)) | BDBM50180302
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23) | PDB
Reactome pathway KEGG
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| PDB Article PubMed
| n/a | n/a | 43 | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University
Curated by ChEMBL
| Assay Description Inhibition of Hsp90 in human MCF7 cell lysates assessed as interaction with Cy3b-conjugated geldanamycin by FP assay |
Bioorg Med Chem 16: 6903-10 (2008)
Article DOI: 10.1016/j.bmc.2008.05.047 BindingDB Entry DOI: 10.7270/Q2WS8X18 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-alpha
(236/236 = 100%)† (Homo sapiens (Human)) | BDBM50180302
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| MMDB PDB Article PubMed
| n/a | n/a | 43 | n/a | n/a | n/a | n/a | n/a | n/a |
Sloan-Kettering
Curated by ChEMBL
| Assay Description Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay |
J Med Chem 58: 3922-43 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-beta
(196/213 = 92%)† (Homo sapiens (Human)) | BDBM50180302
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23) | PDB MMDB
Reactome pathway KEGG
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| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description Inhibition of Her2 degradation in human breast cancer SKBr3 cell line |
J Med Chem 49: 381-90 (2006)
Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-alpha
(236/236 = 100%)† (Homo sapiens (Human)) | BDBM50180302
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| MMDB PDB Article PubMed
| n/a | n/a | 51 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description Inhibition of FITC-labeled geldanamycin binding to human Hsp90alpha by fluorescence polarization assay |
Bioorg Med Chem Lett 27: 237-241 (2017)
Article DOI: 10.1016/j.bmcl.2016.11.062 BindingDB Entry DOI: 10.7270/Q28W3G91 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-alpha/90-beta
(196/213 = 92%)† (Homo sapiens (Human)) | BDBM50180302
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23) | PDB
Reactome pathway KEGG
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| n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University
Curated by ChEMBL
| Assay Description Inhibition of Hsp90 in human MCF7 cells assessed as Her2 level after 24 hrs by Western blot |
Bioorg Med Chem 16: 6903-10 (2008)
Article DOI: 10.1016/j.bmc.2008.05.047 BindingDB Entry DOI: 10.7270/Q2WS8X18 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-alpha
(236/236 = 100%)† (Homo sapiens (Human)) | BDBM50180302
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23) | PDB MMDB
NCI pathway Reactome pathway KEGG
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| MMDB PDB Article PubMed
| n/a | n/a | 89 | n/a | n/a | n/a | n/a | n/a | n/a |
Ulsan National Institutes of Science and Technology (UNIST)
Curated by ChEMBL
| Assay Description Inhibition of FITC3-labeled PU-H71 binding to recombinant HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay |
J Med Chem 60: 7569-7578 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00978 BindingDB Entry DOI: 10.7270/Q2J968H0 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-beta
(196/213 = 92%)† (Homo sapiens (Human)) | BDBM50180302
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23) | PDB MMDB
Reactome pathway KEGG
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| MMDB PDB Article PubMed
| n/a | n/a | n/a | n/a | 50 | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description Inhibition of Hsp90 in human SKBR3 cells assessed as Her2 degradation |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087 BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-beta
(196/213 = 92%)† (Homo sapiens (Human)) | BDBM50180302
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23) | PDB MMDB
Reactome pathway KEGG
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| MMDB PDB Article PubMed
| n/a | n/a | n/a | n/a | 16 | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description Inhibition of Hsp90 |
Bioorg Med Chem 17: 2225-35 (2009)
Article DOI: 10.1016/j.bmc.2008.10.087 BindingDB Entry DOI: 10.7270/Q2T72JCS |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-alpha
(236/236 = 100%)† (Homo sapiens (Human)) | BDBM50180302
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| MMDB PDB Article PubMed
| n/a | n/a | n/a | n/a | 59.6 | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description Displacement of cy3B-GM from Hsp90alpha |
Bioorg Med Chem Lett 16: 4515-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.025 BindingDB Entry DOI: 10.7270/Q24J0DR6 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-beta
(196/213 = 92%)† (Homo sapiens (Human)) | BDBM50180302
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23) | PDB MMDB
Reactome pathway KEGG
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| MMDB PDB Article PubMed
| n/a | n/a | n/a | n/a | 6.00E+3 | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description Binding affinity to Hsp90 in heart tissue |
J Med Chem 49: 381-90 (2006)
Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-beta
(196/213 = 92%)† (Homo sapiens (Human)) | BDBM50180302
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23) | PDB MMDB
Reactome pathway KEGG
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| MMDB PDB Article PubMed
| n/a | n/a | n/a | n/a | 2.20E+3 | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description Binding affinity to Hsp90 in lung tissue |
J Med Chem 49: 381-90 (2006)
Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-beta
(196/213 = 92%)† (Homo sapiens (Human)) | BDBM50180302
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23) | PDB MMDB
Reactome pathway KEGG
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| MMDB PDB Article PubMed
| n/a | n/a | n/a | n/a | 10.2 | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line |
J Med Chem 49: 381-90 (2006)
Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-beta
(196/213 = 92%)† (Homo sapiens (Human)) | BDBM50180302
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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CHEMBL MCE MMDB PC cid PC sid PDB UniChem
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| MMDB PDB Article PubMed
| n/a | n/a | n/a | n/a | 16.1 | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line |
J Med Chem 49: 381-90 (2006)
Article DOI: 10.1021/jm0508078 BindingDB Entry DOI: 10.7270/Q2Q52P71 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |